Materials Data on V9GaGe2 by Materials Project

Abstract

V9GaGe2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. The V–V bond length is 2.33 Å. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Ge atoms. The V–V bond length is 2.39 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) V–Ge bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, and three Ge atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) V–V bond lengths. The V–Ga bond length is 2.67 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) V–Ge bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.66 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two Ge atoms. There are one shorter (2.34 Å) and one longer (2.44 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) V–Ge bond lengths. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) V–V bond lengths. There are two shorter (2.65 Å) and two longer (2.67 Å) V–Ge bond lengths. Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one GeV12 cuboctahedra, edges with five equivalent GaV12 cuboctahedra, and faces with eight GeV12 cuboctahedra. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with two equivalent GaV12 cuboctahedra, edges with four equivalent GeV12 cuboctahedra, and faces with eight equivalent GeV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent GeV12 cuboctahedra. In the third Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.